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Boc-Phe-DL-Leu-bAla(2-OH,3S-CH2cHex)-OMe

E3L043260
Internal ID: BDB043260
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043260/BDB043260.sdf
Basic Properties
Compound ID
E3L043260
Internal ID
BDB043260
Molecular formula
C31H49N3O7
Molecular weight
575.747000
Exact mass
575.357051
XLogP
3.6424
TPSA
143.0600
HBA / HBD
7 / 4
Rotatable bonds
13
Heavy atoms / rings
41 / 2
Activity summary
IC50 unknown 8.00000000 nM
2 activity record(s) imported
InChIKey
RQWPNAAQHNALCK-PPXHYYOASA-N
SMILES
COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50005305 (preferred) Boc-Phe-DL-Leu-bAla(2-OH,3S-CH2cHex)-OMe (source_name) BDBM50005305 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50005305 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50005305 Open - 10.1021/jm00083a005 PMID: 1548674
PubChem CID44380165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043260/BDB043260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043260/BDB043260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043260/BDB043260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043260/BDB043260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043260/BDB043260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50005305 IC50 8 nM Very high DOI: 10.1021/jm00083a005
PMID: 1548674 		2 source records